THE NEXT GENERATION: A RIGOROUS QUANTUM MECHANICAL STUDY OF A NUCLEOTIDE-NUCLEO

这个子项目是许多研究子项目中的一个 由NIH/NCRR资助的中心赠款提供的资源。子项目和 研究者（PI）可能从另一个NIH来源获得了主要资金， 因此可以在其他CRISP条目中表示。所列机构为 研究中心，而研究中心不一定是研究者所在的机构。 由于量子化学方法的新进展，理解生物学上有趣的分子系统的基本物理学的新步骤是不可能的。即密度泛函理论的出现和方法在精确描述分子体系的结构和性质方面的高效性。也就是说，我们在过去已经表明，在与DZP++的基础上，DFT做了很好的工作描述阴离子系统，因此，电子亲和力。最近，我们用DFT描述了核苷对和它们的阴离子，这是一个自然的延伸，现在继续到核苷酸对。在这项工作中，我们将描述脱氧腺苷3-单磷酸（3-dAMP）-脱氧胸苷5-单磷酸（5-dTMP）对及其单阴离子。这项发展赠款将用于确定哪些量子化学程序可以用于PSC提供的高性能机器上，以完成我们提出的大型计算。可能的候选人将是GAMESS-US，MPQC，NWChem和Q-Chem。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. New steps towards understanding the underlying physics of biologically interesting molecular systems is not possible due to new advances in quantum chemical methods. Namely the advent of density functional theory and the method high effectiveness in to describe accurately the structure and properties of molecular systems. Namely, we have shown in the past that in conjuction with a DZP++ basis, DFT does an excellent job describing anion systems and therefore the electron affinity. Recently, we described nucleoside pairs and their anions with DFT, and it is a natural extension to move on now to nucleotide pairs. In this work, we will describe the Deoxyadenosine 3-monophosphate (3-dAMP) - Deoxythymidine 5-monophosphate (5-dTMP) pair and its monoanion. This development grant will be used to determine which quantum chemistry program can be used on high performance machines available at the PSC to perfosrm the large calculations we propose. Possible candidates will be GAMESS-US, MPQC, NWChem and Q-Chem.